Geometry & MOs

Info

ID:	27242
PubChem CID:	819877
Reduced:	ClO3N4C10H13 (1)
Stoich.:	AB3C4D10E13 (1)
Weight, g/mol:	214.045236
ΔH_f, kcal/mol:	-78.95
Dipole, Da:	7.47
IP(EA), eV:	-8.66(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,9bS)-3a,9b-dihydrobenzo[g][1]benzothiole-2-carbaldehyde

Drug info:

PubChemData

Smile

CN1C2=CN(N=C2N(C(=O)C1=O)C)C[C@H](CCl)O

DOS

IR

Vibrations